benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane

C70H98O15S33 — CID 160891082

IUPACbenzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane
SMILESC.CCCC1O[C@@H]2[C@H](C[C@H]1C)O[C@]1(C[C@H](C)[C@H](OCc3ccc(OC)cc3)[C@H](CC(=O)OCc3ccccc3)O1)C[C@@H]2C.COc1ccc(CO[C@@H]2[C@H](CC(=O)OCc3ccccc3)O[C@@]3(C[C@@H]2C)C[C@H](C)[C@@H]2OC(CCO)[C@H](C)C[C@@H]2O3)cc1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C35H48O7.C34H46O8.CH4.S33/c1-6-10-29-23(2)17-30-34(40-29)25(4)20-35(41-30)19-24(3)33(39-22-27-13-15-28(37-5)16-14-27)31(42-35)18-32(36)38-21-26-11-8-7-9-12-26;1-22-16-29-33(40-28(22)14-15-35)24(3)19-34(41-29)18-23(2)32(39-21-26-10-12-27(37-4)13-11-26)30(42-34)17-31(36)38-20-25-8-6-5-7-9-25;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7-9,11-16,23-25,29-31,33-34H,6,10,17-22H2,1-5H3;5-13,22-24,28-30,32-33,35H,14-21H2,1-4H3;1H4;/t23-,24+,25+,29?,30+,31+,33+,34+,35+;22-,23+,24+,28?,29+,30+,32+,33+,34+;;/m11../s1
InChIKeySOGWFFBTMBQXGQ-KUUGEGSASA-N
MW2237.75 g/mol
LogP12.85
Rot. Bonds20

About benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane

benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane (PubChem CID 160891082) has the molecular formula C70H98O15S33 and a molecular weight of 2237.75 g/mol. Its IUPAC name is benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane.

Molecular Properties

Compound Namebenzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane
PubChem CID160891082
Molecular FormulaC70H98O15S33
Molecular Weight2237.75 g/mol
Exact Mass2233.77
IUPAC Namebenzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane
SMILESC.CCCC1O[C@@H]2[C@H](C[C@H]1C)O[C@]1(C[C@H](C)[C@H](OCc3ccc(OC)cc3)[C@H](CC(=O)OCc3ccccc3)O1)C[C@@H]2C.COc1ccc(CO[C@@H]2[C@H](CC(=O)OCc3ccccc3)O[C@@]3(C[C@@H]2C)C[C@H](C)[C@@H]2OC(CCO)[C@H](C)C[C@@H]2O3)cc1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C35H48O7.C34H46O8.CH4.S33/c1-6-10-29-23(2)17-30-34(40-29)25(4)20-35(41-30)19-24(3)33(39-22-27-13-15-28(37-5)16-14-27)31(42-35)18-32(36)38-21-26-11-8-7-9-12-26;1-22-16-29-33(40-28(22)14-15-35)24(3)19-34(41-29)18-23(2)32(39-21-26-10-12-27(37-4)13-11-26)30(42-34)17-31(36)38-20-25-8-6-5-7-9-25;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7-9,11-16,23-25,29-31,33-34H,6,10,17-22H2,1-5H3;5-13,22-24,28-30,32-33,35H,14-21H2,1-4H3;1H4;/t23-,24+,25+,29?,30+,31+,33+,34+,35+;22-,23+,24+,28?,29+,30+,32+,33+,34+;;/m11../s1
InChIKeySOGWFFBTMBQXGQ-KUUGEGSASA-N
XLogP12.85
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002237.75
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-[(1S,2'S,3R,3'S,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-3'-hydroxy-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetate;benzyl 2-[(1S,2'S,3R,3'S,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-3',4',13-trimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 157332142
2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol
CID 11051036
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(2R,3R,5S)-3-[(4-methoxyphenyl)methoxy]-5-propyloxolan-2-yl]methanol
CID 102128098
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-2-yl]methanol
CID 101181245
[(2R,3R,4S,5R,6R)-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101103346
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane?
The IUPAC name of benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane (CID 160891082) is benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane.
What is the SMILES notation for benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane?
The canonical SMILES for benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane is C.CCCC1O[C@@H]2[C@H](C[C@H]1C)O[C@]1(C[C@H](C)[C@H](OCc3ccc(OC)cc3)[C@H](CC(=O)OCc3ccccc3)O1)C[C@@H]2C.COc1ccc(CO[C@@H]2[C@H](CC(=O)OCc3ccccc3)O[C@@]3(C[C@@H]2C)C[C@H](C)[C@@H]2OC(CCO)[C@H](C)C[C@@H]2O3)cc1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane?
The InChIKey is SOGWFFBTMBQXGQ-KUUGEGSASA-N. The full InChI is InChI=1S/C35H48O7.C34H46O8.CH4.S33/c1-6-10-29-23(2)17-30-34(40-29)25(4)20-35(41-30)19-24(3)33(39-22-27-13-15-28(37-5)16-14-27)31(42-35)18-32(36)38-21-26-11-8-7-9-12-26;1-22-16-29-33(40-28(22)14-15-35)24(3)19-34(41-29)18-23(2)32(39-21-26-10-12-27(37-4)13-11-26)30(42-34)17-31(36)38-20-25-8-6-5-7-9-25;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7-9,11-16,23-25,29-31,33-34H,6,10,17-22H2,1-5H3;5-13,22-24,28-30,32-33,35H,14-21H2,1-4H3;1H4;/t23-,24+,25+,29?,30+,31+,33+,34+,35+;22-,23+,24+,28?,29+,30+,32+,33+,34+;;/m11../s1.
What are the key properties of benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane?
benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane has a molecular weight of 2237.75 g/mol, XLogP of 12.85, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane is sourced from PubChem (CID 160891082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).